(1r,4r)-4-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)cyclohexan-1-ol

• ChemBase ID: 398665
• Molecular Formular: C22H23ClFN3O
• Molecular Mass: 399.8889232
• Monoisotopic Mass: 399.15136827
• SMILES: n1c(c(cn1c1ccc(cc1)F)CN[C@@H]1CC[C@H](CC1)O)c1c(Cl)cccc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NCc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C22H23ClFN3O/c23-21-4-2-1-3-20(21)22-15(13-25-17-7-11-19(28)12-8-17)14-27(26-22)18-9-5-16(24)6-10-18/h1-6,9-10,14,17,19,25,28H,7-8,11-13H2/t17-,19-
• InChIKey: DGTNXFPSNPEQOL-UAPYVXQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}amino)cyclohexan-1-ol
• Synonyms: trans-4-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256606
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6207705
• LogD (pH = 7.4): 2.6190183
• Log P: 4.8097873
• Molar Refractivity: 110.1368 cm^3
• Polarizability: 44.185684 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.11
• LOG S: -5.51
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5